This project is intended to optimize the given dataset of chemical compounds.
Somehow my girlfriend research has to optimize around 350 chemical compounds
and find the lowest energy conformer by hand manually, by opening the program,
click here and there, save it to other formats (mol2 & pdb). Thanks Marvin!
The library used is not free and need some license and agreement. Please see the acknowledgment.
I still don't have a time to make it as GUI or command line support.
You need a CSV file contains the compounds in SMILES format and put it in resource folder.
Then, you can build using gradle build and run from terminal or using IDE to build & run (e.g. IntelliJ). See the export directory to see
the result files.
Marvin was used for drawing, displaying and characterizing chemical structures, substructures and reactions, Marvin 17.21.0, ChemAxon (https://www.chemaxon.com)